N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide

C36H31N9O2S — CID 67005579

IUPACN-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCCn4ccnc4)c3)n2)c1
InChIInChI=1S/C36H31N9O2S/c46-31(21-25-7-2-1-3-8-25)40-28-11-4-9-26(22-28)32-33(45-19-20-48-36(45)43-32)30-13-15-39-35(42-30)41-29-12-5-10-27(23-29)34(47)38-14-6-17-44-18-16-37-24-44/h1-5,7-13,15-16,18-20,22-24H,6,14,17,21H2,(H,38,47)(H,40,46)(H,39,41,42)
InChIKeyZRAREFZGDWSYHC-UHFFFAOYSA-N
MW653.77 g/mol
LogP6.46
Rot. Bonds12

About N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide

N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 67005579) has the molecular formula C36H31N9O2S and a molecular weight of 653.77 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
PubChem CID67005579
Molecular FormulaC36H31N9O2S
Molecular Weight653.77 g/mol
Exact Mass653.23
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCCn4ccnc4)c3)n2)c1
InChIInChI=1S/C36H31N9O2S/c46-31(21-25-7-2-1-3-8-25)40-28-11-4-9-26(22-28)32-33(45-19-20-48-36(45)43-32)30-13-15-39-35(42-30)41-29-12-5-10-27(23-29)34(47)38-14-6-17-44-18-16-37-24-44/h1-5,7-13,15-16,18-20,22-24H,6,14,17,21H2,(H,38,47)(H,40,46)(H,39,41,42)
InChIKeyZRAREFZGDWSYHC-UHFFFAOYSA-N
XLogP6.46
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (CID 67005579) is N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCCn4ccnc4)c3)n2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZRAREFZGDWSYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N9O2S/c46-31(21-25-7-2-1-3-8-25)40-28-11-4-9-26(22-28)32-33(45-19-20-48-36(45)43-32)30-13-15-39-35(42-30)41-29-12-5-10-27(23-29)34(47)38-14-6-17-44-18-16-37-24-44/h1-5,7-13,15-16,18-20,22-24H,6,14,17,21H2,(H,38,47)(H,40,46)(H,39,41,42).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 653.77 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67005579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).